Related papers: Broken Symmetry in Density-Functional Theory: Anal…

The technique of Weinberg's spectral-function sum rule is a powerful tool for a study of models in which global symmetry is dynamically broken. It enables us to convert information on the short-distance behavior of a theory to relations…

We provide a review of recently-develop dynamical mean-field theory (DMFT) approaches to the general problem of strongly correlated electronic systems with disorder. We first describe the standard DMFT approach, which is exact in the limit…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…

We introduce a dual-core system with double symmetry, one between the cores, and one along each core, imposed by the spatial modulation of local nonlinearity in the form of two tightly localized spots, which may be approximated by a pair of…

We describe a procedure for mapping a self-consistent mean-field theory (also known as density functional theory) into a shell model Hamiltonian that includes quadrupole-quadrupole and monopole pairing interactions in a truncated space. We…

Apparent inconsistencies between different formulations of nucleon sum rules at finite density are resolved through a proper accounting of asymmetries in the spectral functions between positive- and negative-energy states.

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…

We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…

A quantum-field approach for describing many-particle Fermi systems at finite temperatures and with spontaneously broken symmetry has been proposed. A generalized model of self-consistent field (SCF), which allows one to describe the states…

A general semiclassical approach to quantum systems with system-bath interactions is developed. We study system decoherence in detail using a coherent state semiclassical wavepacket method which avoids singularity issues arising in the…

The quantum field of a single particle is expressed as the sum of the particle's ordinary wave function and the vacuum fluctuations. An exact quantum-field calculation shows that the squared amplitude of this field sums, at any time, to a…

Continuing the analysis in a unified scheme for treating generalized superselection sectors based upon the notion of selection criteria for states of relevance in quantum physics, we extend the Doplicher-Roberts superselection theory for…

We apply the semiclassical theory of transport to quantum dots with exact and approximate spatial symmetries; left-right mirror symmetry, up-down mirror symmetry, inversion symmetry or four-fold symmetry. In this work - the first of a pair…

We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…

A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

Anisotropic patchy particles have become an archetypical statistical model system for associating fluids. Here we formulate an approach to the Kern-Frenkel model via classical density functional theory to describe the positionally and…

We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…